[(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate

C30H37NO4 — CID 70375149

IUPAC[(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate
SMILESCC(=O)OC1=C2C3C=C(O[C@H](C)CCCc4ccccc4)C=CC3=C3CCCC[C@H]3N2C[C@@H](O)C1
InChIInChI=1S/C30H37NO4/c1-20(9-8-12-22-10-4-3-5-11-22)34-24-15-16-25-26-13-6-7-14-28(26)31-19-23(33)17-29(35-21(2)32)30(31)27(25)18-24/h3-5,10-11,15-16,18,20,23,27-28,33H,6-9,12-14,17,19H2,1-2H3/t20-,23+,27?,28-/m1/s1
InChIKeyFCUYHLKHAGWMDV-PEHJRXASSA-N
MW475.63 g/mol
LogP5.58
Rot. Bonds7

About [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate

[(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate (PubChem CID 70375149) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate.

Molecular Properties

Compound Name[(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate
PubChem CID70375149
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name[(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate
SMILESCC(=O)OC1=C2C3C=C(O[C@H](C)CCCc4ccccc4)C=CC3=C3CCCC[C@H]3N2C[C@@H](O)C1
InChIInChI=1S/C30H37NO4/c1-20(9-8-12-22-10-4-3-5-11-22)34-24-15-16-25-26-13-6-7-14-28(26)31-19-23(33)17-29(35-21(2)32)30(31)27(25)18-24/h3-5,10-11,15-16,18,20,23,27-28,33H,6-9,12-14,17,19H2,1-2H3/t20-,23+,27?,28-/m1/s1
InChIKeyFCUYHLKHAGWMDV-PEHJRXASSA-N
XLogP5.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(4aS,7R)-7-hydroxy-11-[3-(1-pyridin-2-ylethoxy)propyl]-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate
CID 70511116
3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol
CID 19856443
(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
CID 88616541
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
CID 70532886
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one
CID 70375008
(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
CID 56629758
3-methyl-6-phenylhexan-2-one
CID 59396975

Frequently Asked Questions

What is the IUPAC name of [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate?
The IUPAC name of [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate (CID 70375149) is [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate.
What is the SMILES notation for [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate?
The canonical SMILES for [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate is CC(=O)OC1=C2C3C=C(O[C@H](C)CCCc4ccccc4)C=CC3=C3CCCC[C@H]3N2C[C@@H](O)C1.
What is the InChIKey of [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate?
The InChIKey is FCUYHLKHAGWMDV-PEHJRXASSA-N. The full InChI is InChI=1S/C30H37NO4/c1-20(9-8-12-22-10-4-3-5-11-22)34-24-15-16-25-26-13-6-7-14-28(26)31-19-23(33)17-29(35-21(2)32)30(31)27(25)18-24/h3-5,10-11,15-16,18,20,23,27-28,33H,6-9,12-14,17,19H2,1-2H3/t20-,23+,27?,28-/m1/s1.
What are the key properties of [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate?
[(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate has a molecular weight of 475.63 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate is sourced from PubChem (CID 70375149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).